3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole

C13H16FN3S — CID 47066354

IUPAC3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SC(C)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C13H16FN3S/c1-3-5-12-15-13(17-16-12)18-9(2)10-6-4-7-11(14)8-10/h4,6-9H,3,5H2,1-2H3,(H,15,16,17)
InChIKeyBWWFBNKGWBDXFO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.75
Rot. Bonds5

About 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole

3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 47066354) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID47066354
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SC(C)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C13H16FN3S/c1-3-5-12-15-13(17-16-12)18-9(2)10-6-4-7-11(14)8-10/h4,6-9H,3,5H2,1-2H3,(H,15,16,17)
InChIKeyBWWFBNKGWBDXFO-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
5-[(2-chlorobenzyl)thio]-3-propyl-1H-1,2,4-triazole
CID 724561
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
1H-1,2,4-Triazole, 3-(4-fluorophenyl)-5-(methylthio)-
CID 3088007
(1S)-1-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propan-1-amine
CID 9926151
5-[(4-chlorobenzyl)thio]-3-ethyl-1H-1,2,4-triazole
CID 724554
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
4-Benzyl-1-[3-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperidine
CID 12045494

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 47066354) is 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SC(C)c2cccc(F)c2)n[nH]1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is BWWFBNKGWBDXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-3-5-12-15-13(17-16-12)18-9(2)10-6-4-7-11(14)8-10/h4,6-9H,3,5H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 265.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 47066354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).